(3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C18H24N4O4 — CID 95869962

About (3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95869962) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is (3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 95869962
• Molecular Formula: C18H24N4O4
• Molecular Weight: 360.41 g/mol
• Exact Mass: 360.18
• IUPAC Name: (3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: Cn1nccc1C(=O)N1CC2(CCN(C(=O)C3CC3)CC2)C[C@H]1C(=O)O
• InChI: InChI=1S/C18H24N4O4/c1-20-13(4-7-19-20)16(24)22-11-18(10-14(22)17(25)26)5-8-21(9-6-18)15(23)12-2-3-12/h4,7,12,14H,2-3,5-6,8-11H2,1H3,(H,25,26)/t14-/m0/s1
• InChIKey: KXJGHIDZHARNQQ-AWEZNQCLSA-N
• XLogP: 0.74
• TPSA: 95.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.41
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The IUPAC name of (3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95869962) is (3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

What is the SMILES notation for (3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for (3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cn1nccc1C(=O)N1CC2(CCN(C(=O)C3CC3)CC2)C[C@H]1C(=O)O.

What is the InChIKey of (3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is KXJGHIDZHARNQQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-20-13(4-7-19-20)16(24)22-11-18(10-14(22)17(25)26)5-8-21(9-6-18)15(23)12-2-3-12/h4,7,12,14H,2-3,5-6,8-11H2,1H3,(H,25,26)/t14-/m0/s1.

What are the key properties of (3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

(3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-(cyclopropanecarbonyl)-2-(2-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95869962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).